N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane

C15H28N2O2 — CID 177240357

IUPACN-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane
SMILESC=C(C)/N=C/C(=C)C(C)C(=O)NC(C)=O.CC.CC
InChIInChI=1S/C11H16N2O2.2C2H6/c1-7(2)12-6-8(3)9(4)11(15)13-10(5)14;2*1-2/h6,9H,1,3H2,2,4-5H3,(H,13,14,15);2*1-2H3/b12-6+;;
InChIKeyAKHJJMLMPJPZKR-HTFHIHPASA-N
MW268.40 g/mol
LogP3.50
Rot. Bonds4

About N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane

N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane (PubChem CID 177240357) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane.

Molecular Properties

Compound NameN-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane
PubChem CID177240357
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC NameN-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane
SMILESC=C(C)/N=C/C(=C)C(C)C(=O)NC(C)=O.CC.CC
InChIInChI=1S/C11H16N2O2.2C2H6/c1-7(2)12-6-8(3)9(4)11(15)13-10(5)14;2*1-2/h6,9H,1,3H2,2,4-5H3,(H,13,14,15);2*1-2H3/b12-6+;;
InChIKeyAKHJJMLMPJPZKR-HTFHIHPASA-N
XLogP3.50
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen
CID 145197652
6-propan-2-yl-3-prop-1-en-2-yl-1H-pyrazin-2-one
CID 13554894
N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide
CID 145197653
N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide
CID 177240358

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane?
The IUPAC name of N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane (CID 177240357) is N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane.
What is the SMILES notation for N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane?
The canonical SMILES for N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane is C=C(C)/N=C/C(=C)C(C)C(=O)NC(C)=O.CC.CC.
What is the InChIKey of N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane?
The InChIKey is AKHJJMLMPJPZKR-HTFHIHPASA-N. The full InChI is InChI=1S/C11H16N2O2.2C2H6/c1-7(2)12-6-8(3)9(4)11(15)13-10(5)14;2*1-2/h6,9H,1,3H2,2,4-5H3,(H,13,14,15);2*1-2H3/b12-6+;;.
What are the key properties of N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane?
N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane has a molecular weight of 268.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane is sourced from PubChem (CID 177240357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).